3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H30F3N7O3 — CID 146556192

About 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556192) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556192
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccoc2)nc2c1cnn2C
• InChI: InChI=1S/C31H30F3N7O3/c1-19-4-5-20(14-26(19)44-30-24-16-35-40(3)28(24)37-27(38-30)22-8-13-43-18-22)29(42)36-23-7-6-21(25(15-23)31(32,33)34)17-41-11-9-39(2)10-12-41/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,36,42)
• InChIKey: OQZWNTIMANKIOP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556192) is 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccoc2)nc2c1cnn2C.

What is the InChIKey of 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is OQZWNTIMANKIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-19-4-5-20(14-26(19)44-30-24-16-35-40(3)28(24)37-27(38-30)22-8-13-43-18-22)29(42)36-23-7-6-21(25(15-23)31(32,33)34)17-41-11-9-39(2)10-12-41/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,36,42).

What are the key properties of 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 605.62 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(furan-3-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).